アク-イル-OMe - ≥95% , CAS No.2256-76-0

CAS: 2256-76-0 Cat. No.: A192165 分子式: C₉H₁₇NO₃ 分子量: 187.24

GRADE & PURITY ≥95%

Synonyms

L-Isoleucine, N-acetyl-, methyl ester, erythro- | Isoleucine, N-acetyl-, methyl ester, L- | N-ACETYL-ISOLEUCINE METHYLESTER | FD21824 | (2S,3S)-Methyl 2-acetamido-3-methylpentanoate | Q63409131 | methyl (2S,3S)-2-acetamido-3-methylpentanoate | N-alpha-Ace

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

L-Isoleucine, N-acetyl-, methyl ester, erythro- | Isoleucine, N-acetyl-, methyl ester, L- | N-ACETYL-ISOLEUCINE METHYLESTER | FD21824 | (2S,3S)-Methyl 2-acetamido-3-methylpentanoate | Q63409131 | methyl (2S,3S)-2-acetamido-3-methylpentanoate | N-alpha-Ace

仕様と純度

≥95%

保管条件

Room temperature

入荷

ノーマル

純度

≥95%

名前と識別子

カノニカル・スマイル

CCC(C)C(C(=O)OC)NC(=O)C

IUPAC Name

methyl (2S,3S)-2-acetamido-3-methylpentanoate

InChIKey

JPQWQTHLAKUOOA-XPUUQOCRSA-N

INCHI

1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6-,8-/m0/s1

異性体SMILES

CC[C@H](C)[C@@H](C(=O)OC)NC(=O)C

分子量

187.24

Reaxy-Rn

4800464

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4800464&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Isoleucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Fatty acid esters Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Fatty acid ester - Fatty acyl - Methyl ester - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 187.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 187.121 Da
• Monoisotopic Mass: 187.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2256-76-0, the molecular formula is C9H17NO3, and the molecular weight is 187.24 g/mol. InChIKey JPQWQTHLAKUOOA-XPUUQOCRSA-N.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.